Structure Database (LMSD)
Common Name
Halisphingosine A
Systematic Name
(2R,3R,8R,Z)-2-aminooctadec-9-ene-1,3,8-triol
Synonyms
LM ID
LMSP01080092
Formula
Exact Mass
Calculate m/z
331.272259
Sum Composition
Status
Active
3D model of Halisphingosine A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Haliclona tubifera
(#458498)
Demospongiae
(#6042)
Halisphingosines A and B, modified sphingoid bases from Haliclona tubifera. Assignment of configuration by circular dichroism and van't Hoff's principle of optical superposition.,
J Nat Prod, 2013
J Nat Prod, 2013
Pubmed ID:
23268569
String Representations
InChiKey (Click to copy)
WUCFBEQCPOJDKW-LSELUGTASA-N
InChi (Click to copy)
InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-9-11-15(21)12-10-13-17(22)18(23)16(19)14-20/h9,11,15-18,20-23H,2-8,10,12-14,19H2,1H3/b11-9-/t15-,16-,17+,18+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(N)[C@@]([H])(O)[C@H](O)CCC[C@@H](O)/C=C\CCCCCCCC
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
Aromatic Rings
Rotatable Bonds
15
Van der Waals Molecular Volume
363.48
Topological Polar Surface Area
106.94
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
3.30
Molar Refractivity
96.60
Admin
Created at
1st Dec 2024
Updated at
1st Dec 2024